6-methyl-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 475275
• Molecular Formular: C18H16N4
• Molecular Mass: 288.34644
• Monoisotopic Mass: 288.13749653
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H16N4/c1-13-7-8-16-17(11-13)21-18(20-16)15-6-3-2-5-14(15)12-22-10-4-9-19-22/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: ABWXWXOYJRHUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[2-(pyrazol-1-ylmethyl)phenyl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7468362
• LogD (pH = 7.4): 3.9466841
• Log P: 3.950029
• Molar Refractivity: 108.6273 cm^3
• Polarizability: 34.921425 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.5
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3